methyl 4-[1-(furan-2-ylmethyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C25H21NO6 — CID 3287623

IUPACmethyl 4-[1-(furan-2-ylmethyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C25H21NO6/c1-15-5-7-17(8-6-15)22(27)20-21(16-9-11-18(12-10-16)25(30)31-2)26(24(29)23(20)28)14-19-4-3-13-32-19/h3-13,21,27H,14H2,1-2H3
InChIKeyBACWBSDXYGMTOS-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.00
Rot. Bonds5

About methyl 4-[1-(furan-2-ylmethyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[1-(furan-2-ylmethyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 3287623) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is methyl 4-[1-(furan-2-ylmethyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(furan-2-ylmethyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID3287623
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Namemethyl 4-[1-(furan-2-ylmethyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C25H21NO6/c1-15-5-7-17(8-6-15)22(27)20-21(16-9-11-18(12-10-16)25(30)31-2)26(24(29)23(20)28)14-19-4-3-13-32-19/h3-13,21,27H,14H2,1-2H3
InChIKeyBACWBSDXYGMTOS-UHFFFAOYSA-N
XLogP4.00
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 41102914
(5S)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 40923603
methyl 4-[(2R)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 27305863
5-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3847270
(4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6283105
(4E,5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6997912
(4Z)-5-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6494183
5-[4-(diethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 4632389
(5S)-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 7432188
(4E,5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 7082493
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 7431687
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3705450

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(furan-2-ylmethyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[1-(furan-2-ylmethyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 3287623) is methyl 4-[1-(furan-2-ylmethyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(furan-2-ylmethyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-(furan-2-ylmethyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)cc1.
What is the InChIKey of methyl 4-[1-(furan-2-ylmethyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is BACWBSDXYGMTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6/c1-15-5-7-17(8-6-15)22(27)20-21(16-9-11-18(12-10-16)25(30)31-2)26(24(29)23(20)28)14-19-4-3-13-32-19/h3-13,21,27H,14H2,1-2H3.
What are the key properties of methyl 4-[1-(furan-2-ylmethyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[1-(furan-2-ylmethyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 431.44 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(furan-2-ylmethyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 3287623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).